2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol

C14H13F2NO — CID 111490393

IUPAC2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol
SMILESC#CCN(CC#C)CC(O)c1ccc(F)cc1F
InChIInChI=1S/C14H13F2NO/c1-3-7-17(8-4-2)10-14(18)12-6-5-11(15)9-13(12)16/h1-2,5-6,9,14,18H,7-8,10H2
InChIKeyLDAYAFXDPLTTEW-UHFFFAOYSA-N
MW249.26 g/mol
LogP1.57
Rot. Bonds5

About 2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol

2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol (PubChem CID 111490393) has the molecular formula C14H13F2NO and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol.

Molecular Properties

Compound Name2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol
PubChem CID111490393
Molecular FormulaC14H13F2NO
Molecular Weight249.26 g/mol
Exact Mass249.10
IUPAC Name2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol
SMILESC#CCN(CC#C)CC(O)c1ccc(F)cc1F
InChIInChI=1S/C14H13F2NO/c1-3-7-17(8-4-2)10-14(18)12-6-5-11(15)9-13(12)16/h1-2,5-6,9,14,18H,7-8,10H2
InChIKeyLDAYAFXDPLTTEW-UHFFFAOYSA-N
XLogP1.57
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopropylmethyl(ethyl)amino]-1-(2,4-difluorophenyl)ethanol
CID 111118143
methyl 3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-ethylamino]propanoate
CID 110910651
2-[butyl-[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]acetamide
CID 110898529
1-(2,4-difluorophenyl)-3-methylbutan-1-ol
CID 61087910
1-(2,4-difluorophenyl)-3-sulfanylpropan-1-ol
CID 116830989
1-(2,4-difluorophenyl)-3-(dimethylamino)propan-1-ol
CID 83810140
2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(2,4-difluorophenyl)ethanol
CID 111107126
2-[cyclopropyl(ethyl)amino]-1-(2,4-difluorophenyl)ethanol
CID 110897810
(2,4-difluorophenyl)methanediol
CID 91089962
4-[[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-methylamino]methyl]benzonitrile
CID 110897867
3-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]-(pyridin-2-ylmethyl)amino]propanenitrile
CID 111799350
2-[1-cyclopropylethyl(methyl)amino]-1-(2,4-difluorophenyl)ethanol
CID 110897757

Frequently Asked Questions

What is the IUPAC name of 2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol?
The IUPAC name of 2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol (CID 111490393) is 2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol.
What is the SMILES notation for 2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol?
The canonical SMILES for 2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol is C#CCN(CC#C)CC(O)c1ccc(F)cc1F.
What is the InChIKey of 2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol?
The InChIKey is LDAYAFXDPLTTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO/c1-3-7-17(8-4-2)10-14(18)12-6-5-11(15)9-13(12)16/h1-2,5-6,9,14,18H,7-8,10H2.
What are the key properties of 2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol?
2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol has a molecular weight of 249.26 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(prop-2-ynyl)amino]-1-(2,4-difluorophenyl)ethanol is sourced from PubChem (CID 111490393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).